2-bromo-4-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 88937
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: n1c(c(c(cc1)O)C(=O)O)Br
• Canonical SMILES: OC(=O)c1c(O)ccnc1Br
• InChI: InChI=1S/C6H4BrNO3/c7-5-4(6(10)11)3(9)1-2-8-5/h1-2H,(H,8,9)(H,10,11)
• InChIKey: KOXXROVSDNRBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-4-hydroxypyridine-3-carboxylic acid
• Synonyms: 2-Bromo-4-hydroxypyridine-3-carboxylic acid; 2-Bromo-4-hydroxynicotinic acid 95%; 2-Bromo-4-hydroxynicotinic acid

Database IDs

• CAS Number: 1150561-81-1
• PubChem SID: 162104680
• PubChem CID: 44119442

CALCULATED PROPERTIES

• Acid pKa: 3.3610592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39109293
• LogD (pH = 7.4): -1.6786064
• Log P: 1.7338656
• Molar Refractivity: 41.6032 cm^3
• Polarizability: 15.598734 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%